LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -51.477755 0.0000000) to (12.133423 51.477755 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5151924 6.2397279 5.1737091 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -51.477755 0.0000000) to (12.133423 51.477755 5.1737091) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5151924 6.2397279 5.1737091 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -51.477755 0.0000000) to (12.133423 51.477755 5.1737091) create_atoms CPU = 0.001 seconds 266 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 29 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 6 atoms, new total = 524 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 29 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.295 | 5.295 | 5.295 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2062.9946 0 -2062.9946 12861.061 637 0 -2116.7339 0 -2116.7339 -64088.545 Loop time of 6.55301 on 1 procs for 637 steps with 524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2062.9945978296 -2116.7320683287 -2116.7339344607 Force two-norm initial, final = 96.488107 0.12869040 Force max component initial, final = 33.957316 0.017560510 Final line search alpha, max atom move = 1.0000000 0.017560510 Iterations, force evaluations = 637 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4643 | 6.4643 | 6.4643 | 0.0 | 98.65 Neigh | 0.01609 | 0.01609 | 0.01609 | 0.0 | 0.25 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0288 | | | 0.44 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35690.0 ave 35690 max 35690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35690 Ave neighs/atom = 68.110687 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.295 | 5.295 | 5.295 Mbytes Step Temp E_pair E_mol TotEng Press Volume 637 0 -2116.7339 0 -2116.7339 -64088.545 6463.0119 679 0 -2126.8527 0 -2126.8527 616.07414 6159.2129 Loop time of 0.249476 on 1 procs for 42 steps with 524 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2116.7339344607 -2126.85079738522 -2126.85265012049 Force two-norm initial, final = 481.45295 5.6096629 Force max component initial, final = 401.75791 4.7341079 Final line search alpha, max atom move = 0.0013533768 0.0064070317 Iterations, force evaluations = 42 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24145 | 0.24145 | 0.24145 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014845 | 0.0014845 | 0.0014845 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006544 | | | 2.62 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488.00 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35690.0 ave 35690 max 35690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35690 Ave neighs/atom = 68.110687 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 29 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2126.8527 0 -2126.8527 616.07414 Loop time of 1.901e-06 on 1 procs for 0 steps with 524 atoms 157.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.901e-06 | | |100.00 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702.00 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37536.0 ave 37536 max 37536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37536 Ave neighs/atom = 71.633588 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.177 | 5.177 | 5.177 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2126.8527 -2126.8527 12.054483 102.93839 4.9636284 616.07414 616.07414 1223.4565 26.772124 597.9938 2.3377396 1248.8479 Loop time of 2.026e-06 on 1 procs for 0 steps with 524 atoms 246.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.026e-06 | | |100.00 Nlocal: 524.000 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4702.00 ave 4702 max 4702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37536.0 ave 37536 max 37536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75072.0 ave 75072 max 75072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75072 Ave neighs/atom = 143.26718 Neighbor list builds = 0 Dangerous builds = 0 524 -2126.85265012049 eV 2.33773963524832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07